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{
"id": "mp-24606",
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"structure_string": "Rb4 Mg2 H16 C4 O20\n1.0\n6.522210 0.000000 0.000000\n0.000000 7.162790 0.000000\n0.000000 5.229333 11.191366\nRb Mg H C O\n4 2 16 4 20\ndirect\n0.647965 0.247716 0.175862 Rb\n0.147965 0.752284 0.324138 Rb\n0.352035 0.752284 0.824138 Rb\n0.852035 0.247716 0.675862 Rb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.679729 0.293185 0.914478 H\n0.179729 0.706815 0.585522 H\n0.320271 0.706815 0.085522 H\n0.820271 0.293185 0.414478 H\n0.884688 0.426193 0.877875 H\n0.384688 0.573807 0.622125 H\n0.655128 0.799930 0.365057 H\n0.155128 0.200070 0.134943 H\n0.344872 0.200070 0.634943 H\n0.615312 0.426193 0.377875 H\n0.706413 0.800678 0.977510 H\n0.206413 0.199322 0.522490 H\n0.293587 0.199322 0.022490 H\n0.793587 0.800678 0.477510 H\n0.115312 0.573807 0.122125 H\n0.844872 0.799930 0.865057 H\n0.651139 0.753199 0.174847 C\n0.848861 0.753199 0.674847 C\n0.348861 0.246801 0.825153 C\n0.151139 0.246801 0.325153 C\n0.168431 0.713850 0.069577 O\n0.574278 0.691869 0.097377 O\n0.699398 0.885337 0.408394 O\n0.199398 0.114663 0.091606 O\n0.300602 0.114663 0.591606 O\n0.800602 0.885337 0.908394 O\n0.668431 0.286150 0.430423 O\n0.074278 0.308131 0.402623 O\n0.331569 0.713850 0.569577 O\n0.831569 0.286150 0.930423 O\n0.802350 0.882459 0.145430 O\n0.302350 0.117541 0.354570 O\n0.197650 0.117541 0.854570 O\n0.697650 0.882459 0.645430 O\n0.073999 0.316649 0.217938 O\n0.426001 0.316649 0.717938 O\n0.925722 0.691869 0.597377 O\n0.573999 0.683351 0.282062 O\n0.425722 0.308131 0.902623 O\n0.926001 0.683351 0.782062 O\n",
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"formula_full": "Rb4 Mg2 H16 C4 O20",
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{
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"created_at": "2022-09-04T14:47:12.108967Z",
"structure_string": "Sm12 Re4 O32\n1.0\n6.150264 0.000000 0.000000\n0.000000 7.419881 0.000000\n0.000000 5.332384 13.848581\nSm Re O\n12 4 32\ndirect\n0.188073 0.894764 0.667047 Sm\n0.688073 0.105236 0.832953 Sm\n0.811927 0.105236 0.332953 Sm\n0.311927 0.894764 0.167047 Sm\n0.800014 0.660900 0.054194 Sm\n0.300014 0.339100 0.445806 Sm\n0.199986 0.339100 0.945806 Sm\n0.699986 0.660900 0.554194 Sm\n0.761411 0.595405 0.298599 Sm\n0.261411 0.404595 0.201401 Sm\n0.238589 0.404595 0.701401 Sm\n0.738589 0.595405 0.798599 Sm\n0.745619 0.179135 0.590494 Re\n0.245619 0.820865 0.909506 Re\n0.254381 0.820865 0.409506 Re\n0.754381 0.179135 0.090494 Re\n0.697409 0.026615 0.020297 O\n0.197409 0.973385 0.479703 O\n0.302591 0.973385 0.979703 O\n0.802591 0.026615 0.520297 O\n0.456976 0.248759 0.096366 O\n0.956976 0.751241 0.403634 O\n0.543024 0.751241 0.903634 O\n0.043024 0.248759 0.596366 O\n0.849949 0.330605 0.169024 O\n0.349949 0.669395 0.330976 O\n0.150051 0.669395 0.830976 O\n0.650051 0.330605 0.669024 O\n0.050051 0.121701 0.088823 O\n0.550051 0.878299 0.411177 O\n0.949949 0.878299 0.911177 O\n0.449949 0.121701 0.588823 O\n0.969657 0.315141 0.827041 O\n0.469657 0.684859 0.672959 O\n0.030343 0.684859 0.172959 O\n0.530343 0.315141 0.327041 O\n0.969636 0.647244 0.659396 O\n0.469636 0.352756 0.840604 O\n0.030364 0.352756 0.340604 O\n0.530364 0.647244 0.159396 O\n0.697794 0.410522 0.482056 O\n0.197794 0.589478 0.017944 O\n0.302206 0.589478 0.517944 O\n0.802206 0.410522 0.982056 O\n0.794647 0.970376 0.711047 O\n0.294647 0.029624 0.788953 O\n0.205353 0.029624 0.288953 O\n0.705353 0.970376 0.211047 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 8.043308510514965,
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"volume": 631.9692889622773,
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"formula_full": "Sm12 Re4 O32",
"formula_reduced": "Sm3ReO8",
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},
{
"id": "mp-29985",
"created_at": "2022-09-04T14:47:12.116033Z",
"structure_string": "Li2 Nb12 Cl38\n1.0\n6.881725 0.000000 0.000000\n0.000000 6.954007 0.000000\n0.000000 0.000000 28.636496\nLi Nb Cl\n2 12 38\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.287558 0.340778 0.107041 Nb\n0.712442 0.340778 0.392959 Nb\n0.287558 0.659222 0.892959 Nb\n0.712442 0.659222 0.607041 Nb\n0.712442 0.659222 0.892959 Nb\n0.287558 0.659222 0.607041 Nb\n0.712442 0.340778 0.107041 Nb\n0.287558 0.340778 0.392959 Nb\n0.500000 0.778814 0.810075 Nb\n0.500000 0.778814 0.689925 Nb\n0.500000 0.221186 0.189925 Nb\n0.500000 0.221186 0.310075 Nb\n0.253854 0.617828 0.057248 Cl\n0.746146 0.617828 0.442752 Cl\n0.253854 0.382172 0.942752 Cl\n0.746146 0.382172 0.557248 Cl\n0.746146 0.382172 0.942752 Cl\n0.253854 0.382172 0.557248 Cl\n0.746146 0.617828 0.057248 Cl\n0.253854 0.617828 0.442752 Cl\n0.000000 0.798476 0.942318 Cl\n0.000000 0.798476 0.557682 Cl\n0.500000 0.545591 0.344681 Cl\n0.500000 0.545591 0.155319 Cl\n0.500000 0.454409 0.655319 Cl\n0.500000 0.454409 0.844681 Cl\n0.249693 0.038042 0.348918 Cl\n0.750307 0.038042 0.151082 Cl\n0.249693 0.961958 0.651082 Cl\n0.750307 0.961958 0.848918 Cl\n0.750307 0.961958 0.651082 Cl\n0.249693 0.961958 0.848918 Cl\n0.750307 0.038042 0.348918 Cl\n0.249693 0.038042 0.151082 Cl\n0.500000 0.173072 0.447345 Cl\n0.500000 0.173072 0.052655 Cl\n0.500000 0.826928 0.552655 Cl\n0.500000 0.826928 0.947345 Cl\n0.500000 0.946160 0.250000 Cl\n0.500000 0.053840 0.750000 Cl\n0.265040 0.357628 0.250000 Cl\n0.734960 0.357628 0.250000 Cl\n0.265040 0.642372 0.750000 Cl\n0.734960 0.642372 0.750000 Cl\n0.000000 0.470906 0.346148 Cl\n0.000000 0.470906 0.153852 Cl\n0.000000 0.529094 0.653852 Cl\n0.000000 0.529094 0.846148 Cl\n0.000000 0.201524 0.442318 Cl\n0.000000 0.201524 0.057682 Cl\n",
"nsites": 52,
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"elements": [
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"volume": 1370.4156619685955,
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"formula_full": "Li2 Nb12 Cl38",
"formula_reduced": "LiNb6Cl19",
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"energy": -288.10754532,
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"updated_at": "2021-11-28T01:37:57.718000Z",
"spacegroup": 51
},
{
"id": "mp-632402",
"created_at": "2022-09-04T14:47:12.140230Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.652186 2.652186 5.501843\n2.652186 -2.652186 5.501843\n2.652186 2.652186 -5.501843\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 U\n0.203578 0.748206 0.105597 F\n0.642608 0.097981 0.894403 F\n0.902019 0.796422 0.544627 F\n0.251794 0.357392 0.455373 F\n0.140761 0.183368 0.627631 F\n0.555737 0.513130 0.372369 F\n0.486870 0.859239 0.042608 F\n0.816632 0.444263 0.957392 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"Ca",
"U",
"F"
],
"chemical_system": "Ca-F-Li-U",
"density": 4.688018426823535,
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"volume": 154.8018480448574,
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"formula_full": "Li1 Ca1 U1 F8",
"formula_reduced": "LiCaUF8",
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"energy": -72.50246074,
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"spacegroup": 82
},
{
"id": "mp-10629",
"created_at": "2022-09-04T14:47:05.219261Z",
"structure_string": "Tb2 S4\n1.0\n0.000000 3.906918 3.906918\n3.906918 0.000000 3.906918\n3.906918 3.906918 0.000000\nTb S\n2 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
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{
"id": "mp-29661",
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"structure_string": "Si10 Pt12\n1.0\n3.539621 0.000000 0.000000\n0.000000 6.244813 0.000000\n0.000000 0.957670 15.576195\nSi Pt\n10 12\ndirect\n0.750000 0.777380 0.427066 Si\n0.250000 0.222620 0.572934 Si\n0.250000 0.687125 0.279801 Si\n0.750000 0.312875 0.720199 Si\n0.250000 0.231404 0.334930 Si\n0.750000 0.768596 0.665070 Si\n0.250000 0.564600 0.064689 Si\n0.750000 0.435400 0.935311 Si\n0.750000 0.053709 0.119273 Si\n0.250000 0.946291 0.880727 Si\n0.750000 0.472422 0.577049 Pt\n0.250000 0.527578 0.422951 Pt\n0.750000 0.147964 0.447831 Pt\n0.250000 0.852036 0.552169 Pt\n0.750000 0.991083 0.281300 Pt\n0.250000 0.008917 0.718700 Pt\n0.750000 0.657277 0.174203 Pt\n0.250000 0.342723 0.825797 Pt\n0.250000 0.279529 0.178313 Pt\n0.750000 0.720471 0.821687 Pt\n0.250000 0.197741 0.001372 Pt\n0.750000 0.802259 0.998628 Pt\n",
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"formula_full": "Si10 Pt12",
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{
"id": "mp-552307",
"created_at": "2022-09-04T14:47:12.215061Z",
"structure_string": "Li4 Co2 W4 O16\n1.0\n-2.578882 4.770419 -1.799666\n-5.023594 0.085062 6.059295\n2.480281 4.814876 4.007815\nLi Co W O\n4 2 4 16\ndirect\n0.686771 0.354786 0.394254 Li\n0.186835 0.854795 0.894360 Li\n0.313163 0.645206 0.605639 Li\n0.813227 0.145215 0.105745 Li\n0.249998 0.250001 0.750001 Co\n0.749999 0.750000 0.249999 Co\n0.772648 0.959509 0.702185 W\n0.727352 0.540490 0.797817 W\n0.272454 0.459554 0.202436 W\n0.227547 0.040444 0.297562 W\n0.282658 0.444011 0.478849 O\n0.782575 0.944229 0.978593 O\n0.717422 0.555776 0.521413 O\n0.217345 0.055990 0.021152 O\n0.887860 0.942279 0.390344 O\n0.387824 0.442387 0.890526 O\n0.112173 0.057617 0.609478 O\n0.612149 0.557726 0.109650 O\n0.527443 0.790056 0.753520 O\n0.027458 0.290131 0.253553 O\n0.472542 0.209866 0.246446 O\n0.972558 0.709941 0.746482 O\n0.403061 0.843044 0.351013 O\n0.903037 0.343106 0.851221 O\n0.596956 0.156888 0.648785 O\n0.096941 0.656953 0.148977 O\n",
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"volume": 286.0083844912752,
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"formula_full": "Li4 Co2 W4 O16",
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{
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"structure_string": "Dy2 Ga4 Ni2\n1.0\n2.067689 -5.003883 0.000000\n2.067689 5.003883 0.000000\n0.000000 0.000000 6.564509\nDy Ga Ni\n2 4 2\ndirect\n0.575778 0.424222 0.250000 Dy\n0.424222 0.575778 0.750000 Dy\n0.859327 0.140673 0.446889 Ga\n0.140673 0.859327 0.553111 Ga\n0.859327 0.140673 0.053111 Ga\n0.140673 0.859327 0.946889 Ga\n0.293963 0.706037 0.250000 Ni\n0.706037 0.293963 0.750000 Ni\n",
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{
"id": "mp-553942",
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"structure_string": "Cu4 S2\n1.0\n2.124471 -3.679692 0.000000\n2.124471 3.679692 0.000000\n0.000000 0.000000 5.365059\nCu S\n4 2\ndirect\n0.000000 0.000000 0.250000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.000000 0.000000 0.750000 Cu\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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"formula_full": "Cu4 S2",
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{
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